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<p>The field of organic molecular magnets is rapidly advancing, and the current efforts of the researchers are aimed at uncovering their full potential for applications in quantum computing, molecular electronics and other emerging technologies. The goal of this work was to search for new structural motifs of organic compounds undergoing spin-state-switching rearrangements. With this in mind, stilbene derivatives comprising two fluorenyl or <i>tert</i>-butyl nitroxide radicals were investigated by means of quantum chemical modeling of their electronic structures, isomerization and magnetic properties. The results obtained using various DFT functionals (B3LYP-D3BJ, M05-2X and wB97XD) were proved by multi-configurational CASSCF/NEVPT2 calculations. The possibility of photoinduced transitions between the paramagnetic <i>cis</i> isomers (<i>S</i> = 1) and diamagnetic <i>cyclic</i> forms (<i>S</i> = 0) has been revealed, allowing us to consider the studied compounds as potential organic magnetic switches.</p>

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Magnetic bistability of stilbene radical derivatives: a DFT and CASSCF study

  • 期刊论文

  • 发表日期：

    2025年12月10日

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  • Andrey G. Starikov,
  • Maxim G. Chegerev,
  • Alyona A. Starikova,
  • Vladimir I. Minkin

摘要

The field of organic molecular magnets is rapidly advancing, and the current efforts of the researchers are aimed at uncovering their full potential for applications in quantum computing, molecular electronics and other emerging technologies. The goal of this work was to search for new structural motifs of organic compounds undergoing spin-state-switching rearrangements. With this in mind, stilbene derivatives comprising two fluorenyl or tert-butyl nitroxide radicals were investigated by means of quantum chemical modeling of their electronic structures, isomerization and magnetic properties. The results obtained using various DFT functionals (B3LYP-D3BJ, M05-2X and wB97XD) were proved by multi-configurational CASSCF/NEVPT2 calculations. The possibility of photoinduced transitions between the paramagnetic cis isomers (S = 1) and diamagnetic cyclic forms (S = 0) has been revealed, allowing us to consider the studied compounds as potential organic magnetic switches.